2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol

C20H25F6N3O — CID 155515442

IUPAC2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCCCCN(CCCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H25F6N3O/c1-2-3-9-29(10-5-8-27)12-16(30)14-11-17(20(24,25)26)28-18-13(14)6-4-7-15(18)19(21,22)23/h4,6-7,11,16,30H,2-3,5,8-10,12,27H2,1H3
InChIKeyPFKKWCRZZTXPFN-UHFFFAOYSA-N
MW437.43 g/mol
LogP4.76
Rot. Bonds9

About 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol

2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 155515442) has the molecular formula C20H25F6N3O and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID155515442
Molecular FormulaC20H25F6N3O
Molecular Weight437.43 g/mol
Exact Mass437.19
IUPAC Name2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCCCCN(CCCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H25F6N3O/c1-2-3-9-29(10-5-8-27)12-16(30)14-11-17(20(24,25)26)28-18-13(14)6-4-7-15(18)19(21,22)23/h4,6-7,11,16,30H,2-3,5,8-10,12,27H2,1H3
InChIKeyPFKKWCRZZTXPFN-UHFFFAOYSA-N
XLogP4.76
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol (CID 155515442) is 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol is CCCCN(CCCN)CC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is PFKKWCRZZTXPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6N3O/c1-2-3-9-29(10-5-8-27)12-16(30)14-11-17(20(24,25)26)28-18-13(14)6-4-7-15(18)19(21,22)23/h4,6-7,11,16,30H,2-3,5,8-10,12,27H2,1H3.
What are the key properties of 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 437.43 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(butyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 155515442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).